return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for LiBH4 (Lithium borohydride)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-34.615562
Energy at 298.15K-34.619685
HF Energy-34.453649
Nuclear repulsion energy17.313202
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2678 2521 129.97      
2 A1 2311 2176 162.88      
3 A1 1281 1206 114.14      
4 A1 697 656 156.04      
5 E 2283 2149 363.37      
5 E 2283 2149 363.37      
6 E 1320 1243 4.46      
6 E 1320 1243 4.46      
7 E 1171 1102 39.17      
7 E 1171 1102 39.17      
8 E 503 473 1.71      
8 E 503 473 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 8760.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8246.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G**
ABC
4.24720 0.76452 0.76452

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.444
B2 0.000 0.000 0.509
H3 0.000 0.000 1.701
H4 0.000 1.146 0.028
H5 0.992 -0.573 0.028
H6 -0.992 -0.573 0.028

Atom - Atom Distances (Å)
  Li1 B2 H3 H4 H5 H6
Li11.95333.14461.86561.86551.8655
B21.95331.19141.24261.24261.2426
H33.14461.19142.02722.02722.0272
H41.86561.24262.02721.98451.9845
H51.86551.24262.02721.98451.9845
H61.86551.24262.02721.98451.9845

picture of Lithium borohydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 B2 H3 180.000 Li1 B2 H4 67.226
Li1 B2 H5 67.226 Li1 B2 H6 67.226
Li1 H4 B2 74.883 Li1 H5 B2 74.883
Li1 H6 B2 74.883 H3 B2 H4 112.774
H3 B2 H5 112.774 H3 B2 H6 112.774
H4 B2 H5 105.976 H4 B2 H6 105.976
H5 B2 H6 105.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability